(S)-N-((5-(4-(1-((5-cyclopropyl-1H-pyrazol-3-yl)amino)-1-oxopropan-2-yl)phenyl)pyridin-2-yl)methyl)acrylamide

ID: ALA4760738

PubChem CID: 155175685

Max Phase: Preclinical

Molecular Formula: C24H25N5O2

Molecular Weight: 415.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCc1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1

Standard InChI:  InChI=1S/C24H25N5O2/c1-3-23(30)26-14-20-11-10-19(13-25-20)17-6-4-16(5-7-17)15(2)24(31)27-22-12-21(28-29-22)18-8-9-18/h3-7,10-13,15,18H,1,8-9,14H2,2H3,(H,26,30)(H2,27,28,29,31)/t15-/m0/s1

Standard InChI Key:  PGXJEYUKDHAXSS-HNNXBMFYSA-N

Molfile:  

 
     RDKit          2D

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    6.2856  -13.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945  -13.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2881  -14.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727  -14.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557  -14.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4298  -15.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115  -13.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119  -12.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223  -11.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355  -12.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8485  -11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8485  -11.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655  -12.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655  -13.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784  -11.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913  -12.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084  -11.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3259  -12.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9950  -13.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1714  -13.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054  -13.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054  -14.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219  -14.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
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  1  6  1  0
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  9 10  1  0
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  9 12  2  0
 13  3  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 24  2  0
 25 26  1  0
 26 27  1  0
 28 27  2  0
 24 28  1  0
 29 27  1  0
 29 30  1  0
 30 31  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760738

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 415.50

Molecular Weight (Monoisotopic): 415.2008

AlogP: 3.89

#Rotatable Bonds: 8

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 3.75

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.11

References

1.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data